4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-(3-ethoxypropyl)-1,3-thiazol-2-amine

C17H22N4OS2 — CID 9232243

IUPAC4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-(3-ethoxypropyl)-1,3-thiazol-2-amine
SMILESCCOCCCNc1nc(-c2cc(C)n(-c3nccs3)c2C)cs1
InChIInChI=1S/C17H22N4OS2/c1-4-22-8-5-6-18-16-20-15(11-24-16)14-10-12(2)21(13(14)3)17-19-7-9-23-17/h7,9-11H,4-6,8H2,1-3H3,(H,18,20)
InChIKeyOYKKSIIBLALFIY-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.51
Rot. Bonds8

About 4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-(3-ethoxypropyl)-1,3-thiazol-2-amine

4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-(3-ethoxypropyl)-1,3-thiazol-2-amine (PubChem CID 9232243) has the molecular formula C17H22N4OS2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-(3-ethoxypropyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-(3-ethoxypropyl)-1,3-thiazol-2-amine
PubChem CID9232243
Molecular FormulaC17H22N4OS2
Molecular Weight362.52 g/mol
Exact Mass362.12
IUPAC Name4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-(3-ethoxypropyl)-1,3-thiazol-2-amine
SMILESCCOCCCNc1nc(-c2cc(C)n(-c3nccs3)c2C)cs1
InChIInChI=1S/C17H22N4OS2/c1-4-22-8-5-6-18-16-20-15(11-24-16)14-10-12(2)21(13(14)3)17-19-7-9-23-17/h7,9-11H,4-6,8H2,1-3H3,(H,18,20)
InChIKeyOYKKSIIBLALFIY-UHFFFAOYSA-N
XLogP4.51
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1,3-thiazol-2-amine
CID 8962655
N-(3-ethoxypropyl)-4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-amine
CID 9232183
4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine
CID 9423098
4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N,N-dimethyl-1,3-thiazol-2-amine
CID 8963818
4-(3-chloro-4-pyridinyl)-N-(3-ethoxypropyl)-1,3-thiazol-2-amine
CID 100639506
4-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine
CID 8961977
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 78900547
4-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-propyl-1,3-thiazol-2-amine
CID 8962711
4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(3-methylbutyl)-1,3-thiazol-2-amine
CID 8962564
methyl 5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9232207
1-[5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 9232137
2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid
CID 16642038

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-(3-ethoxypropyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-(3-ethoxypropyl)-1,3-thiazol-2-amine (CID 9232243) is 4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-(3-ethoxypropyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-(3-ethoxypropyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-(3-ethoxypropyl)-1,3-thiazol-2-amine is CCOCCCNc1nc(-c2cc(C)n(-c3nccs3)c2C)cs1.
What is the InChIKey of 4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-(3-ethoxypropyl)-1,3-thiazol-2-amine?
The InChIKey is OYKKSIIBLALFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS2/c1-4-22-8-5-6-18-16-20-15(11-24-16)14-10-12(2)21(13(14)3)17-19-7-9-23-17/h7,9-11H,4-6,8H2,1-3H3,(H,18,20).
What are the key properties of 4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-(3-ethoxypropyl)-1,3-thiazol-2-amine?
4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-(3-ethoxypropyl)-1,3-thiazol-2-amine has a molecular weight of 362.52 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-(3-ethoxypropyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 9232243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).